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187 papers • 15,560 citations • Sorted by year • Download PDF (PDF by citations)
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1Synthesis, Stability, and Magnetic Properties of Antiperovskite Co<sub>3</sub>PdN
Chemistry of Materials, 2025, 37, 1906-1913
6.90Citations (PDF)
2Predicting Thermochemical Equilibria with Interacting Defects: <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline" overflow="scroll"><mml:msub><mml:mi>Sr</mml:mi><mml:mrow><mml:mn>1</mml:mn><mml:mo>−</mml:mo><mml:mi>x</mml:mi></mml:mrow></mml:msub><mml:msub><mml:mi>Ce</mml:mi><mml:mi>x</mml:mi></mml:msub><mml:msub><mml:mrow><mml:mi>Mn</mml:mi><mml:mi mathvariant="normal">O</mml:mi></mml:mrow><mml:mrow><mml:mn>3</mml:mn><mml:mo>−</mml:mo><mml:mi>δ</mml:mi></mml:mrow></mml:msub></mml:ma
2024, 3,
4Citations (PDF)
3Comparing the influence of cation order and composition in simulated Zn(Sn, Ge)N2 on structure, elastic moduli, and polarization for solid state lighting
Journal of Applied Physics, 2024, 135,
2.31Citations (PDF)
4Local Ordering, Distortion, and Redox Activity in (La<sub>0.75</sub>Sr<sub>0.25</sub>)(Mn<sub>0.25</sub>Fe<sub>0.25</sub>Co<sub>0.25</sub>Al<sub>0.25</sub>)O<sub>3</sub> Investigated by a Computational Workflow for Compositionally Complex Perovskite Oxides
Chemistry of Materials, 2024, 36, 4990-5001
6.91Citations (PDF)
5Chemical Potential Analysis as an Alternative to the van’t Hoff Method: Hypothetical Limits of Solar Thermochemical Hydrogen
Journal of the American Chemical Society, 2024, 146, 14114-14127
15.70Citations (PDF)
6Heterostructural alloy phase diagram for ( <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"><mml:mrow><mml:msub><mml:mi>Cd</mml:mi><mml:mrow><mml:mn>1</mml:mn><mml:mo>−</mml:mo><mml:mi>x</mml:mi></mml:mrow></mml:msub><mml:msub><mml:mi>Zn</mml:mi><mml:mi>x</mml:mi></mml:msub><mml:msub><mml:mrow><mml:mo>)</mml:mo></mml:mrow><mml:mn>3</mml:mn></mml:msub><mml:msub><mml:mi>As</mml:mi><mml:mn>2</mml:mn></mml:msub></mml:mrow></mml:math>
Physical Review Materials, 2024, 8,
2.70Citations (PDF)
7“Mn<sub>3</sub>AlN” is Really Mn<sub>4</sub>N
Inorganic Chemistry, 2024, 63, 16075-16080
4.61Citations (PDF)
8Tutorial: Defects in topological semimetals
Journal of Applied Physics, 2024, 136,
2.32Citations (PDF)
9Thin film synthesis, structural analysis, and magnetic properties of novel ternary transition metal nitride <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"><mml:msub><mml:mi>MnCoN</mml:mi><mml:mn>2</mml:mn></mml:msub></mml:math>
Physical Review Materials, 2024, 8,
2.70Citations (PDF)
10Interlayer Ions Control Spin Canting in Low-Dimensional Manganese Trimers in 12R-Ba<sub>4</sub><i>M</i>Mn<sub>3</sub>O<sub>12</sub> (<i>M</i> = Ce, Pr) Layered Perovskites
Inorganic Chemistry, 2024, 63, 24176-24186
4.60Citations (PDF)
11Computational discovery of two-dimensional rare-earth iodides: promising ferrovalley materials for valleytronics
2D Materials, 2023, 10, 015021
4.215Citations (PDF)
12Combinatorial Synthesis of Cation-Disordered Manganese Tin Nitride MnSnN<sub>2</sub> Thin Films with Magnetic and Semiconducting Properties
Chemistry of Materials, 2023, 35, 2936-2946
6.99Citations (PDF)
13Extrinsic n-type doping of Cd3As2 thin films
Applied Physics Letters, 2023, 122,
3.21Citations (PDF)
14Investigating the Electronic Structure of Prospective Water-Splitting Oxide BaCe<sub>0.25</sub>Mn<sub>0.75</sub>O<sub>3−δ</sub> before and after Thermal Reduction
Chemistry of Materials, 2023, 35, 1935-1947
6.93Citations (PDF)
15Compositionally Complex Perovskite Oxides for Solar Thermochemical Water Splitting
Chemistry of Materials, 2023, 35, 1901-1915
6.935Citations (PDF)
16Accurate prediction of oxygen vacancy concentration with disordered A-site cations in high-entropy perovskite oxides
Npj Computational Materials, 2023, 9,
11.121Citations (PDF)
17Direct link between disorder and magnetoresistance in topological semimetals
Physical Review B, 2023, 107,
3.26Citations (PDF)
18Band energy dependence of defect formation in the topological semimetal <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"><mml:msub><mml:mrow><mml:mi>Cd</mml:mi></mml:mrow><mml:mn>3</mml:mn></mml:msub><mml:msub><mml:mrow><mml:mi>As</mml:mi></mml:mrow><mml:mn>2</mml:mn></mml:msub></mml:math>
Physical Review B, 2023, 107,
3.23Citations (PDF)
19Defect graph neural networks for materials discovery in high-temperature clean-energy applications
Nature Computational Science, 2023, 3, 675-686
7.320Citations (PDF)
20Sampling and screening approaches for imperfect materials: Defects and incommensurate interfaces
2023, ,
0Citations (PDF)
21From data-driven modeling to systems level co-design: progress in materials discovery and optimization for hydrogen storage and generation
2023, ,
0Citations (PDF)
22Redox Defect Thermochemistry of FeAl<sub>2</sub>O<sub>4</sub> Hercynite in Water Splitting from First-Principles Methods
Chemistry of Materials, 2022, 34, 519-528
6.917Citations (PDF)
23Bandgap analysis and carrier localization in cation-disordered ZnGeN2
APL Materials, 2022, 10,
4.117Citations (PDF)
24Experimental Synthesis of Theoretically Predicted Multivalent Ternary Nitride Materials
Chemistry of Materials, 2022, 34, 1418-1438
6.946Citations (PDF)
25Formation of 6H-Ba<sub>3</sub>Ce<sub>0.75</sub>Mn<sub>2.25</sub>O<sub>9</sub> during Thermochemical Reduction of 12R-Ba<sub>4</sub>CeMn<sub>3</sub>O<sub>12</sub>: Identification of a Polytype in the Ba(Ce,Mn)O<sub>3</sub> Family
Inorganic Chemistry, 2022, 61, 6128-6137
4.68Citations (PDF)
26Role of disorder in the synthesis of metastable zinc zirconium nitrides
Physical Review Materials, 2022, 6,
2.728Citations (PDF)
27Short-Range Order Tunes Optical Properties in Long-Range Disordered ZnSnN<sub>2</sub>–ZnO Alloy
Chemistry of Materials, 2022, 34, 3910-3919
6.96Citations (PDF)
28Simulation and characterization of cation disorder in $$\hbox {ZnGeP}_{2}$$
Journal of Materials Research, 2022, 37, 1986-1996
2.64Citations (PDF)
29Simulated Structural and Electronic Properties of Cation-Disordered <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline" overflow="scroll"><mml:mrow><mml:mi>Zn</mml:mi><mml:mi>Ge</mml:mi><mml:mi mathvariant="normal">N</mml:mi></mml:mrow></mml:math> <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline" overflow="scroll"><mml:msub><mml:mi /><mml:mn>2</mml:mn></mml:msub></mml:math> and its Interface with <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" displa
Physical Review Applied, 2022, 18,
4.04Citations (PDF)
30Atomically thin interlayer phase from first principles enables defect-free incommensurate SnO2/CdTe interface
Applied Physics Reviews, 2022, 9,
10.73Citations (PDF)
31Exploring the phase space of Zn<sub>2</sub>SbN<sub>3</sub>, a novel semiconducting nitride
Journal of Materials Chemistry C, 2021, 9, 13904-13913
5.17Citations (PDF)
32Probing configurational disorder in <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"><mml:msub><mml:mi>ZnGeN</mml:mi><mml:mn>2</mml:mn></mml:msub></mml:math> using cluster-based Monte Carlo
Physical Review Materials, 2021, 5,
2.726Citations (PDF)
33Computational discovery of stable and metastable ternary oxynitrides
Journal of Chemical Physics, 2021, 154,
3.029Citations (PDF)
34First principles predictions of SnO<sub>2</sub>/CdTe and SnO<sub>2</sub>/CdCl<sub>2</sub>/CdTe interface structures
2021, , 1464-1465
2Citations (PDF)
35Computational Fermi level engineering and doping-type conversion of Mg:Ga2O3 via three-step synthesis process
Journal of Applied Physics, 2021, 129,
2.317Citations (PDF)
36Metal chalcogenides for neuromorphic computing: emerging materials and mechanisms
Nanotechnology, 2021, 32, 372001
2.724Citations (PDF)
37A New Class of High Entropy Perovskite Oxides with Increased Reducibility and Stability for Solar Thermochemical Hydrogen Production
ECS Meeting Abstracts, 2021, MA2021-02, 1354-1354
0.01Citations (PDF)
38Templated Growth of Metastable Polymorphs on Amorphous Substrates with Seed Layers
Physical Review Applied, 2020, 13,
4.08Citations (PDF)
39Perfect short-range ordered alloy with line-compound-like properties in the ZnSnN2:ZnO system
Npj Computational Materials, 2020, 6,
11.122Citations (PDF)
40Combinatorial investigation of structural and optical properties of cation-disordered ZnGeN<sub>2</sub>
Journal of Materials Chemistry C, 2020, 8, 8736-8746
5.129Citations (PDF)
41Wurtzite materials in alloys of rock salt compounds
Journal of Materials Research, 2020, 35, 972-980
2.62Citations (PDF)
42Utilizing Site Disorder in the Development of New Energy-Relevant Semiconductors
ACS Energy Letters, 2020, 5, 2027-2041
17.557Citations (PDF)
43Combinatorial Synthesis of Magnesium Tin Nitride Semiconductors
Journal of the American Chemical Society, 2020, 142, 8421-8430
15.745Citations (PDF)
44The 2019 materials by design roadmap
Journal Physics D: Applied Physics, 2019, 52, 013001
3.1261Citations (PDF)
45Electron scattering mechanisms in polycrystalline sputtered zinc tin oxynitride thin films
Journal of Applied Physics, 2019, 126, 035701
2.313Citations (PDF)
46Ternary nitride semiconductors in the rocksalt crystal structure
Proceedings of the National Academy of Sciences of the United States of America, 2019, 116, 14829-14834
7.765Citations (PDF)
47Thin Film Synthesis of Semiconductors in the Mg–Sb–N Materials System
Chemistry of Materials, 2019, 31, 8717-8724
6.952Citations (PDF)
48Interplay between Composition, Electronic Structure, Disorder, and Doping due to Dual Sublattice Mixing in Nonequilibrium Synthesis of ZnSnN<sub>2</sub>:O
Advanced Materials, 2019, 31,
24.739Citations (PDF)
49The role of decomposition reactions in assessing first-principles predictions of solid stability
Npj Computational Materials, 2019, 5,
11.179Citations (PDF)
50A map of the inorganic ternary metal nitrides
Nature Materials, 2019, 18, 732-739
20.9332Citations (PDF)
51High-Throughput Experimental Study of Wurtzite Mn<sub>1–<i>x</i></sub>Zn<i><sub>x</sub></i>O Alloys for Water Splitting Applications
ACS Omega, 2019, 4, 7436-7447
4.46Citations (PDF)
52Zn<sub>2</sub>SbN<sub>3</sub>: growth and characterization of a metastable photoactive semiconductor
Materials Horizons, 2019, 6, 1669-1674
10.338Citations (PDF)
53Redox-Mediated Stabilization in Zinc Molybdenum Nitrides
Journal of the American Chemical Society, 2018, 140, 4293-4301
15.761Citations (PDF)
54Negative-pressure polymorphs made by heterostructural alloying
Science Advances, 2018, 4,
11.337Citations (PDF)
55Defect phase diagram for doping of Ga2O3
APL Materials, 2018, 6,
4.1107Citations (PDF)
56Communication: The electronic entropy of charged defect formation and its impact on thermochemical redox cycles
Journal of Chemical Physics, 2018, 148,
3.028Citations (PDF)
57Zn<sub><i>x</i></sub>Mn<sub>1–<i>x</i></sub>O Solid Solutions in the Rocksalt Structure: Optical, Charge Transport, and Photoelectrochemical Properties
ACS Applied Energy Materials, 2018, 1, 260-266
5.410Citations (PDF)
58Band Edge Positions and Their Impact on the Simulated Device Performance of ZnSnN2-Based Solar Cells
IEEE Journal of Photovoltaics, 2018, 8, 110-117
2.826Citations (PDF)
59Physical descriptor for the Gibbs energy of inorganic crystalline solids and temperature-dependent materials chemistry
Nature Communications, 2018, 9,
14.1191Citations (PDF)
60Electron Doping of Proposed Kagome Quantum Spin Liquid Produces Localized States in the Band Gap
Physical Review Letters, 2018, 121,
7.827Citations (PDF)
61Exciton photoluminescence and benign defect complex formation in zinc tin nitride
Materials Horizons, 2018, 5, 823-830
10.341Citations (PDF)
62Zinc-Stabilized Manganese Telluride with Wurtzite Crystal Structure
Journal of Physical Chemistry C, 2018, 122, 18769-18775
3.217Citations (PDF)
63Spin-orbit coupling effects on predicting defect properties with hybrid functionals: A case study in CdTe
Physical Review B, 2018, 98,
3.228Citations (PDF)
64Semiconducting cubic titanium nitride in the<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"><mml:mrow><mml:msub><mml:mi>Th</mml:mi><mml:mn>3</mml:mn></mml:msub><mml:msub><mml:mi mathvariant="normal">P</mml:mi><mml:mn>4</mml:mn></mml:msub></mml:mrow></mml:math>structure
Physical Review Materials, 2018, 2,
2.726Citations (PDF)
65Perovskite-Inspired Photovoltaic Materials: Toward Best Practices in Materials Characterization and Calculations
Chemistry of Materials, 2017, 29, 1964-1988
6.9116Citations (PDF)
66A computational framework for automation of point defect calculations
Computational Materials Science, 2017, 130, 1-9
3.2154Citations (PDF)
67Trade‐Offs in Thin Film Solar Cells with Layered Chalcostibite Photovoltaic Absorbers
Advanced Energy Materials, 2017, 7,
22.770Citations (PDF)
68Conduction band position tuning and Ga-doping in (Cd,Zn)S alloy thin films
Materials Chemistry Frontiers, 2017, 1, 1342-1348
6.26Citations (PDF)
69Solubility limits in quaternary SnTe-based alloys
RSC Advances, 2017, 7, 24747-24753
4.514Citations (PDF)
70Novel phase diagram behavior and materials design in heterostructural semiconductor alloys
Science Advances, 2017, 3,
11.348Citations (PDF)
71Optically induced metastability in Cu(In,Ga)Se2
Scientific Reports, 2017, 7,
3.719Citations (PDF)
72Selection Metric for Photovoltaic Materials Screening Based on Detailed-Balance Analysis
Physical Review Applied, 2017, 8,
4.058Citations (PDF)
73Characterization of defects in copper antimony disulfide
Journal of Materials Chemistry A, 2017, 5, 21986-21993
9.334Citations (PDF)
74Using heterostructural alloying to tune the structure and properties of the thermoelectric Sn<sub>1−x</sub>Ca<sub>x</sub>Se
Journal of Materials Chemistry A, 2017, 5, 16873-16882
9.320Citations (PDF)
75Thermodynamic Routes to Novel Metastable Nitrogen-Rich Nitrides
Chemistry of Materials, 2017, 29, 6936-6946
6.9139Citations (PDF)
76Computationally Driven Two-Dimensional Materials Design: What Is Next?
ACS Nano, 2017, 11, 7560-7564
15.446Citations (PDF)
77Design of Metastable Tin Titanium Nitride Semiconductor Alloys
Chemistry of Materials, 2017, 29, 6511-6517
6.928Citations (PDF)
78Monte Carlo simulations of disorder in <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"><mml:mrow><mml:mi>ZnSn</mml:mi><mml:msub><mml:mi mathvariant="normal">N</mml:mi><mml:mn>2</mml:mn></mml:msub></mml:mrow></mml:math> and the effects on the electronic structure
Physical Review Materials, 2017, 1,
2.783Citations (PDF)
79Wild band edges: The role of bandgap grading and band-edge fluctuations in high-efficiency chalcogenide devices
2016, 1, 0309-0314
11Citations (PDF)
80A review of defects and disorder in multinary tetrahedrally bonded semiconductors
Semiconductor Science and Technology, 2016, 31, 123004
2.375Citations (PDF)
81Electronic structures of<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"><mml:mrow><mml:mi mathvariant="normal">C</mml:mi><mml:msub><mml:mi mathvariant="normal">u</mml:mi><mml:mn>2</mml:mn></mml:msub><mml:mi mathvariant="normal">O</mml:mi><mml:mo>,</mml:mo><mml:mi mathvariant="normal">C</mml:mi><mml:msub><mml:mi mathvariant="normal">u</mml:mi><mml:mn>4</mml:mn></mml:msub><mml:msub><mml:mi mathvariant="normal">O</mml:mi><mml:mn>3</mml:mn></mml:msub></mml:mrow></mml:math>, and CuO: A joint experimenta
Physical Review B, 2016, 94,
3.2230Citations (PDF)
82Synthesis of a mixed-valent tin nitride and considerations of its possible crystal structures
Journal of Chemical Physics, 2016, 144,
3.034Citations (PDF)
83Understanding and control of bipolar self-doping in copper nitride
Journal of Applied Physics, 2016, 119,
2.336Citations (PDF)
84Pathway to oxide photovoltaics via band-structure engineering of SnO
APL Materials, 2016, 4, 106103
4.130Citations (PDF)
85Synthesis and Characterization of (Sn,Zn)O Alloys
Chemistry of Materials, 2016, 28, 7765-7772
6.916Citations (PDF)
86The effect of sub-oxide phases on the transparency of tin-doped gallium oxide
Applied Physics Letters, 2016, 109,
3.210Citations (PDF)
87Accelerated development of CuSbS<sub>2</sub> thin film photovoltaic device prototypes
Progress in Photovoltaics: Research and Applications, 2016, 24, 929-939
7.178Citations (PDF)
88Roadmap on optical energy conversion
Journal of Optics (United Kingdom), 2016, 18, 073004
2.889Citations (PDF)
89Revisiting the Valence and Conduction Band Size Dependence of PbS Quantum Dot Thin Films
ACS Nano, 2016, 10, 3302-3311
15.4124Citations (PDF)
90Entropy-Driven Clustering in Tetrahedrally Bonded Multinary Materials
Physical Review Applied, 2015, 3,
4.064Citations (PDF)
91Effects of Disorder on Carrier Transport in<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mrow><mml:mrow><mml:msub><mml:mrow><mml:mi>Cu</mml:mi></mml:mrow><mml:mrow><mml:mn>2</mml:mn></mml:mrow></mml:msub></mml:mrow><mml:mrow><mml:msub><mml:mrow><mml:mi>SnS</mml:mi></mml:mrow><mml:mrow><mml:mn>3</mml:mn></mml:mrow></mml:msub></mml:mrow></mml:mrow></mml:math>
Physical Review Applied, 2015, 4,
4.075Citations (PDF)
92Extended antisite defects in tetrahedrally bonded semiconductors
Physical Review B, 2015, 92,
3.217Citations (PDF)
93CuSbSe<sub>2</sub>photovoltaic devices with 3% efficiency
Applied Physics Express, 2015, 8, 082301
2.281Citations (PDF)
94Semiconducting properties of spinel tin nitride and other IV<sub>3</sub>N<sub>4</sub>polymorphs
Journal of Materials Chemistry C, 2015, 3, 1389-1396
5.149Citations (PDF)
95Design of Semiconducting Tetrahedral<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mrow><mml:msub><mml:mrow><mml:mi>Mn</mml:mi></mml:mrow><mml:mrow><mml:mn>1</mml:mn><mml:mo>−</mml:mo><mml:mi>x</mml:mi></mml:mrow></mml:msub><mml:msub><mml:mrow><mml:mi>Zn</mml:mi></mml:mrow><mml:mrow><mml:mi>x</mml:mi></mml:mrow></mml:msub><mml:mi mathvariant="normal">O</mml:mi></mml:mrow></mml:math>Alloys and Their Application to Solar Water Splitting
Physical Review X, 2015, 5,
10.634Citations (PDF)
96Effect of extended strain fields on point defect phonon scattering in thermoelectric materials
Physical Chemistry Chemical Physics, 2015, 17, 19410-19423
2.859Citations (PDF)
97Semiconducting transition metal oxides
Journal of Physics Condensed Matter, 2015, 27, 283203
2.2197Citations (PDF)
98Self-regulated growth and tunable properties of CuSbS2 solar absorbers
Solar Energy Materials and Solar Cells, 2015, 132, 499-506
6.2126Citations (PDF)
99Modeling amorphous thin films: Kinetically limited minimization
Physical Review B, 2014, 90,
3.212Citations (PDF)
100Composition Dependence of the Band Gap and Doping in<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mrow><mml:msub><mml:mrow><mml:mi>Cu</mml:mi></mml:mrow><mml:mrow><mml:mn>2</mml:mn></mml:mrow></mml:msub><mml:mi mathvariant="normal">O</mml:mi></mml:mrow></mml:math>-Based Alloys as Predicted by an Extension of the Dilute-Defect Model
Physical Review Applied, 2014, 2,
4.018Citations (PDF)
101Polymorphism, band-structure, band-lineup, and alloy energetics of the group II oxides and sulfides MgO, ZnO, CdO, MgS, ZnS, CdS
Proceedings of SPIE, 2014, 8987, 89870K
0.04Citations (PDF)
102Structural and electronic modification of photovoltaic SnS by alloying
Journal of Applied Physics, 2014, 115,
2.331Citations (PDF)
103Control of the Electrical Properties in Spinel Oxides by Manipulating the Cation Disorder
Advanced Functional Materials, 2014, 24, 610-618
17.1118Citations (PDF)
104Enhanced Electron Mobility Due to Dopant‐Defect Pairing in Conductive ZnMgO
Advanced Functional Materials, 2014, 24, 2875-2882
17.154Citations (PDF)
105Assessing capability of semiconductors to split water using ionization potentials and electron affinities only
Physical Chemistry Chemical Physics, 2014, 16, 3706
2.8231Citations (PDF)
106Non-equilibrium deposition of phase pure Cu2O thin films at reduced growth temperature
APL Materials, 2014, 2,
4.156Citations (PDF)
107Defect Tolerant Semiconductors for Solar Energy Conversion
Journal of Physical Chemistry Letters, 2014, 5, 1117-1125
4.6323Citations (PDF)
108Experimental Characterization of a Theoretically Designed Candidate p-Type Transparent Conducting Oxide: Li-Doped Cr<sub>2</sub>MnO<sub>4</sub>
Chemistry of Materials, 2014, 26, 4598-4604
6.917Citations (PDF)
109Multivalency of Group 15 Dopants in SnO<sub>2</sub>
Chemistry of Materials, 2014, 26, 4876-4881
6.913Citations (PDF)
110Control of Doping in Cu<sub>2</sub>SnS<sub>3</sub> through Defects and Alloying
Chemistry of Materials, 2014, 26, 4951-4959
6.9142Citations (PDF)
111Experimental Synthesis and Properties of Metastable CuNbN<sub>2</sub> and Theoretical Extension to Other Ternary Copper Nitrides
Chemistry of Materials, 2014, 26, 4970-4977
6.956Citations (PDF)
112Non-equilibrium synthesis, structure, and opto-electronic properties of Cu2−2x Zn x O alloys
Journal of Materials Science, 2014, 50, 1350-1357
3.517Citations (PDF)
113Evaluation of photovoltaic materials within the Cu-Sn-S family
Applied Physics Letters, 2013, 103,
3.2121Citations (PDF)
114Convergence of density and hybrid functional defect calculations for compound semiconductors
Physical Review B, 2013, 88,
3.2100Citations (PDF)
115Band-structure calculations for the 3<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mi>d</mml:mi></mml:math>transition metal oxides in<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mrow><mml:mi>G</mml:mi><mml:mi>W</mml:mi></mml:mrow></mml:math>
Physical Review B, 2013, 87,
3.2174Citations (PDF)
116Li‐Doped Cr<sub>2</sub>MnO<sub>4</sub>: A New p‐Type Transparent Conducting Oxide by Computational Materials Design
Advanced Functional Materials, 2013, 23, 5267-5276
17.160Citations (PDF)
117Theoretical Prediction and Experimental Realization of New Stable Inorganic Materials Using the Inverse Design Approach
Journal of the American Chemical Society, 2013, 135, 10048-10054
15.7109Citations (PDF)
118Polymorphic energy ordering of MgO, ZnO, GaN, and MnO within the random phase approximation
Physical Review B, 2013, 87,
3.252Citations (PDF)
119Non-equilibrium origin of high electrical conductivity in gallium zinc oxide thin films
Applied Physics Letters, 2013, 103,
3.252Citations (PDF)
120Semiconducting transition-metal oxides based on<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:msup><mml:mi>d</mml:mi><mml:mn>5</mml:mn></mml:msup></mml:math>cations: Theory for MnO and Fe<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:msub><mml:mrow /><mml:mn>2</mml:mn></mml:msub></mml:math>O<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:msub><mml:mrow /><mml:mn>3</mml:mn></mml:msub></mml:math>
Physical Review B, 2012, 85,
3.274Citations (PDF)
121Cation off-stoichiometry leads to high<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mi>p</mml:mi></mml:math>-type conductivity and enhanced transparency in Co<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:msub><mml:mrow /><mml:mn>2</mml:mn></mml:msub></mml:math>ZnO<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:msub><mml:mrow /><mml:mn>4</mml:mn></mml:msub></mml:math>and Co<mml:math xmlns:mml="http://www.w3.org/1
Physical Review B, 2012, 85,
3.275Citations (PDF)
122Surface Origin of High Conductivities in Undoped<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:msub><mml:mi>In</mml:mi><mml:mn>2</mml:mn></mml:msub><mml:msub><mml:mi mathvariant="normal">O</mml:mi><mml:mn>3</mml:mn></mml:msub></mml:math>Thin Films
Physical Review Letters, 2012, 108,
7.8114Citations (PDF)
123Correcting density functional theory for accurate predictions of compound enthalpies of formation: Fitted elemental-phase reference energies
Physical Review B, 2012, 85,
3.2502Citations (PDF)
124Band-structure, optical properties, and defect physics of the photovoltaic semiconductor SnS
Applied Physics Letters, 2012, 100,
3.2403Citations (PDF)
125Angle-resolved photoemission and quasiparticle calculation of ZnO: The need for<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mi>d</mml:mi></mml:math>band shift in oxide semiconductors
Physical Review B, 2012, 86,
3.257Citations (PDF)
126Two-Dimensional Polaronic Behavior in the Binary Oxides<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mi>m</mml:mi><mml:mtext mathvariant="normal">−</mml:mtext><mml:msub><mml:mi>HfO</mml:mi><mml:mn>2</mml:mn></mml:msub></mml:math>and<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mi>m</mml:mi><mml:mtext mathvariant="normal">−</mml:mtext><mml:msub><mml:mi>ZrO</mml:mi><mml:mn>2</mml:mn></mml:msub></mml:math>
Physical Review Letters, 2012, 108,
7.862Citations (PDF)
127Prediction of<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mrow><mml:msub><mml:mi>A</mml:mi><mml:mn>2</mml:mn></mml:msub><mml:mi>B</mml:mi><mml:msub><mml:mi>X</mml:mi><mml:mn>4</mml:mn></mml:msub></mml:mrow></mml:math>metal-chalcogenide compounds via first-principles thermodynamics
Physical Review B, 2012, 86,
3.246Citations (PDF)
128Band or Polaron: The Hole Conduction Mechanism in the <i>p</i>‐Type Spinel <scp><scp>Rh<sub>2</sub>ZnO<sub>4</sub></scp></scp>
Journal of the American Ceramic Society, 2012, 95, 269-274
3.850Citations (PDF)
129Co3O4–Co2ZnO4 spinels: The case for a solid solution
Journal of Solid State Chemistry, 2012, 190, 143-149
3.217Citations (PDF)
130The Incorporation and Complex Formation of Ag Acceptors in CdTe
Materials Research Society Symposia Proceedings, 2011, 510,
0.10Citations (PDF)
131Using design principles to systematically plan the synthesis of hole-conducting transparent oxides: Cu<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:msub><mml:mrow /><mml:mn>3</mml:mn></mml:msub></mml:math>VO<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:msub><mml:mrow /><mml:mn>4</mml:mn></mml:msub></mml:math>and Ag<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:msub><mml:mrow /><mml:mn>3</mml:mn></mml:msub></mml
Physical Review B, 2011, 84,
3.242Citations (PDF)
132Comment on “Intrinsic<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mi>n</mml:mi></mml:math>-type Behavior in Transparent Conducting Oxides: A Comparative Hybrid-Functional Study of<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:msub><mml:mi>In</mml:mi><mml:mn>2</mml:mn></mml:msub><mml:msub><mml:mi mathvariant="bold">O</mml:mi><mml:mn>3</mml:mn></mml:msub></mml:math>,<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:
Physical Review Letters, 2011, 106,
7.833Citations (PDF)
133Inverse design approach to hole doping in ternary oxides: Enhancing<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mi>p</mml:mi></mml:math>-type conductivity in cobalt oxide spinels
Physical Review B, 2011, 84,
3.283Citations (PDF)
134Predicting polaronic defect states by means of generalized Koopmans density functional calculations
Physica Status Solidi (B): Basic Research, 2011, 248, 1052-1060
1.563Citations (PDF)
135Doping Rules and Doping Prototypes in A<sub>2</sub>BO<sub>4</sub> Spinel Oxides
Advanced Functional Materials, 2011, 21, 4493-4501
17.1178Citations (PDF)
136Iron Chalcogenide Photovoltaic Absorbers
Advanced Energy Materials, 2011, 1, 748-753
22.7142Citations (PDF)
137Asymmetric cation nonstoichiometry in spinels: Site occupancy in Co<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:msub><mml:mrow /><mml:mn>2</mml:mn></mml:msub></mml:math>ZnO<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:msub><mml:mrow /><mml:mn>4</mml:mn></mml:msub></mml:math>and Rh<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:msub><mml:mrow /><mml:mn>2</mml:mn></mml:msub></mml:math>ZnO<mml:math xmlns:mml="http
Physical Review B, 2011, 84,
3.225Citations (PDF)
138Predicting Polaronic Defect States by Means of Generalized Koopmans Density Functional Calculations
2011, , 183-199
1Citations (PDF)
139Nonstoichiometry and hole doping in NiO
AIP Conference Proceedings, 2010, ,
0.125Citations (PDF)
140The electronic structure of chalcopyrites—bands, point defects and grain boundaries
Progress in Photovoltaics: Research and Applications, 2010, 18, 390-410
7.1236Citations (PDF)
141The electronic consequences of multivalent elements in inorganic solar absorbers: Multivalency of Sn in Cu2ZnSnS4
Applied Physics Letters, 2010, 96,
3.2119Citations (PDF)
142Many-body<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mrow><mml:mi>G</mml:mi><mml:mi>W</mml:mi></mml:mrow></mml:math>calculation of the oxygen vacancy in ZnO
Physical Review B, 2010, 81,
3.2140Citations (PDF)
143Intrinsic defects in ZnO calculated by screened exchange and hybrid density functionals
Physical Review B, 2010, 81,
3.2239Citations (PDF)
144Dual nature of acceptors in GaN and ZnO: The curious case of the shallow MgGa deep state
Applied Physics Letters, 2010, 96,
3.2101Citations (PDF)
145Generalized Koopmans density functional calculations reveal the deep acceptor state of<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mrow><mml:msub><mml:mtext>N</mml:mtext><mml:mtext>O</mml:mtext></mml:msub></mml:mrow></mml:math>in ZnO
Physical Review B, 2010, 81,
3.2136Citations (PDF)
146Oxidation numbers as Social Security Numbers: Are they predictive or postdictive?
Nature Precedings, 2009, ,
0.14Citations (PDF)
147Energetics of quaternary III-V alloys described by incorporation and clustering of impurities
Physical Review B, 2009, 80,
3.224Citations (PDF)
148Electronic structure, donor and acceptor transitions, and magnetism of<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mrow><mml:mn>3</mml:mn><mml:mi>d</mml:mi></mml:mrow></mml:math>impurities in<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mrow><mml:msub><mml:mrow><mml:mtext>In</mml:mtext></mml:mrow><mml:mn>2</mml:mn></mml:msub><mml:msub><mml:mtext>O</mml:mtext><mml:mn>3</mml:mn></mml:msub></mml:mrow></mml:math>and ZnO
Physical Review B, 2009, 79,
3.2102Citations (PDF)
149Polaronic hole localization and multiple hole binding of acceptors in oxide wide-gap semiconductors
Physical Review B, 2009, 80,
3.2354Citations (PDF)
150Electronic Correlation in Anion<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mi>p</mml:mi></mml:math>Orbitals Impedes Ferromagnetism due to Cation Vacancies in Zn Chalcogenides
Physical Review Letters, 2009, 103,
7.8103Citations (PDF)
151Accurate prediction of defect properties in density functional supercell calculations
Modelling and Simulation in Materials Science and Engineering, 2009, 17, 084002
2.4342Citations (PDF)
152Quantum-dot intermediate-band solar cells with inverted band alignment
Physica E: Low-Dimensional Systems and Nanostructures, 2008, 41, 15-17
2.87Citations (PDF)
153Charge self-regulation upon changing the oxidation state of transition metals in insulators
Nature, 2008, 453, 763-766
40.1250Citations (PDF)
154Generalized valence-force-field model of (Ga,In)(N,P) ternary alloys
Physical Review B, 2008, 78,
3.219Citations (PDF)
155Intrinsic<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mi>D</mml:mi><mml:mi>X</mml:mi></mml:math>Centers in Ternary Chalcopyrite Semiconductors
Physical Review Letters, 2008, 100,
7.8138Citations (PDF)
156Relative stability, electronic structure, and magnetism of MnN and (Ga,Mn)N alloys
Physical Review B, 2008, 78,
3.240Citations (PDF)
157Control of Ferromagnetism via Electron Doping in<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:msub><mml:mi>In</mml:mi><mml:mn>2</mml:mn></mml:msub><mml:msub><mml:mi mathvariant="normal">O</mml:mi><mml:mn>3</mml:mn></mml:msub><mml:mo>∶</mml:mo><mml:mi>Cr</mml:mi></mml:math>
Physical Review Letters, 2008, 101,
7.873Citations (PDF)
158Magnetic interactions of<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mrow><mml:mi>Cr</mml:mi><mml:mtext>−</mml:mtext><mml:mi>Cr</mml:mi></mml:mrow></mml:math>and<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mrow><mml:mi>Co</mml:mi><mml:mtext>−</mml:mtext><mml:mi>Co</mml:mi></mml:mrow></mml:math>impurity pairs in<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mrow><mml:mi>ZnO</mml:mi></mml:mrow></mml:math>within
Physical Review B, 2008, 77,
3.2141Citations (PDF)
159Atomic Control of Conductivity Versus Ferromagnetism in Wide-Gap Oxides Via Selective Doping: V, Nb, Ta in Anatase<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:msub><mml:mi>TiO</mml:mi><mml:mn>2</mml:mn></mml:msub></mml:math>
Physical Review Letters, 2008, 100,
7.8161Citations (PDF)
160Assessment of correction methods for the band-gap problem and for finite-size effects in supercell defect calculations: Case studies for ZnO and GaAs
Physical Review B, 2008, 78,
3.21,068Citations (PDF)
161Limitation of the open-circuit voltage due to metastable intrinsic defects in Cu(In,Ga)Se&lt;inf&gt;2&lt;/inf&gt; and strategies to avoid these defects
Conference Record of the IEEE Photovoltaic Specialists Conference, 2008, ,
0.07Citations (PDF)
162Semiconductor thermochemistry in density functional calculations
Physical Review B, 2008, 78,
3.2119Citations (PDF)
163Dopability, Intrinsic Conductivity, and Nonstoichiometry of Transparent Conducting Oxides
Physical Review Letters, 2007, 98,
7.8592Citations (PDF)
164Nonstoichiometry as a source of magnetism in otherwise nonmagnetic oxides: Magnetically interacting cation vacancies and their percolation
Physical Review B, 2007, 75,
3.2109Citations (PDF)
165Impurity Clustering and Ferromagnetic Interactions that are not Carrier Induced in Dilute Magnetic Semiconductors: The Case ofCu2O∶Co
Physical Review Letters, 2007, 99,
7.847Citations (PDF)
166Origins of the doping asymmetry in oxides: Hole doping in NiO versus electron doping in ZnO
Physical Review B, 2007, 75,
3.2225Citations (PDF)
167Origins of the<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mi>p</mml:mi></mml:math>-type nature and cation deficiency in<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mrow><mml:msub><mml:mi mathvariant="normal">Cu</mml:mi><mml:mn>2</mml:mn></mml:msub><mml:mi mathvariant="normal">O</mml:mi></mml:mrow></mml:math>and related materials
Physical Review B, 2007, 76,
3.2481Citations (PDF)
168Magnetism without Magnetic Ions: Percolation, Exchange, and Formation Energies of Magnetism-Promoting Intrinsic Defects in CaO
Physical Review Letters, 2006, 96,
7.8312Citations (PDF)
169Light- and bias-induced metastabilities in Cu(In,Ga)Se[sub 2] based solar cells caused by the (V[sub Se]-V[sub Cu]) vacancy complex
Journal of Applied Physics, 2006, 100, 113725
2.3311Citations (PDF)
170Halogen n-type doping of chalcopyrite semiconductors
Applied Physics Letters, 2005, 86, 042109
3.237Citations (PDF)
171n-type doping ofCuInSe2andCuGaSe2
Physical Review B, 2005, 72,
3.2431Citations (PDF)
172Anion vacancies as a source of persistent photoconductivity in II-VI and chalcopyrite semiconductors
Physical Review B, 2005, 72,
3.2578Citations (PDF)
173Why can CuInSe2 be readily equilibrium-doped n-type but the wider-gap CuGaSe2 cannot?
Applied Physics Letters, 2004, 85, 5860-5862
3.272Citations (PDF)
174Density Functional Theory Calculations Establish the Experimental Evidence of theDXCenter Atomic Structure in CdTe
Physical Review Letters, 2004, 92,
7.818Citations (PDF)
175Metal-Dimer Atomic Reconstruction Leading to Deep Donor States of the Anion Vacancy in II-VI and Chalcopyrite Semiconductors
Physical Review Letters, 2004, 93,
7.859Citations (PDF)
176Defect interactions of group-I elements in cubic II-VI compounds
Physical Review B, 2003, 68,
3.29Citations (PDF)
177DX-centers in CdTe and ZnTe Observed by Locally Sensitive Probe Atoms
Materials Research Society Symposia Proceedings, 2002, 763,
0.19Citations (PDF)
178Photoluminescence study of II–VI semiconductors by using radioactive 71As dopants
Physica B: Condensed Matter, 2001, 302-303, 114-122
2.810Citations (PDF)
179Vacancies in CdTe: experiment and theory
Physica B: Condensed Matter, 2001, 308-310, 958-962
2.834Citations (PDF)
180Defect identification by means of electric field gradient calculation
Physica B: Condensed Matter, 2001, 308-310, 980-984
2.83Citations (PDF)
181Title is missing!
Hyperfine Interactions, 2001, 136/137, 453-465
0.91Citations (PDF)
182Title is missing!
Hyperfine Interactions, 2001, 136/137, 619-625
0.90Citations (PDF)
183Defect complexes formed with Ag atoms in CdTe, ZnTe, and ZnSe
Journal of Crystal Growth, 2000, 214-215, 967-973
2.012Citations (PDF)
184Group V acceptors in CdTe:Ab initiocalculation of lattice relaxation and the electric-field gradient
Physical Review B, 2000, 62, R2259-R2262
3.248Citations (PDF)
185Defect complexes induced by diffusion of group I acceptors into CdTe
Physica B: Condensed Matter, 1999, 273-274, 843-847
2.84Citations (PDF)
186The quest for dilute ferromagnetism in semiconductors: Guides and misguides by theory
Physics Magazine, 0, 3,
0.1200Citations (PDF)
187LaMnO<sub>3</sub> Dopants for Efficient Thermochemical Water Splitting Identified by Density Functional Theory Calculations
Journal of Physical Chemistry C, 0, ,
3.22Citations (PDF)